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MMsINC code: MMs00853461

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)NCc1cccnc1)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C18H17N3O2S/c1-21-15-7-3-2-6-14(15)16(9-18(21)23)24-12-17(22)20-11-13-5-4-8-19-10-13/h2-10H,11-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6967 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -3.84896	SlogP: 2.7149	Reactive groups: 0

Topological Properties
Globularity: 0.0237339	Sterimol/B1: 2.36753	Sterimol/B2: 3.53907	Sterimol/B3: 3.69861
Sterimol/B4: 7.57988	Sterimol/L: 18.686

Surface and Volume Properties
Accessible surface: 593.974	Positive charged surface: 383.224	Negative charged surface: 210.75	Volume: 317.25
Hydrophobic surface: 453.277	Hydrophilic surface: 140.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.